Electronic structure and flotability of gold-bearing pyrite:A density functional theory study

刘丹1; 王伊杰1; 先永骏1; 文书明1

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Electronic structure and flotability of gold-bearing pyrite:A density functional theory study

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Various incorporation of Au in pyrite and its effects on the geometrical structure, electronic structure and flotability of pyrite were theoretically investigated and fully discussed by performing density functional theory (DFT). The calculated incorporation energy shows that gold would most likely exist in pyrite via incorporating into interstitial lattice sites in the absence of As impurity. As a result of incorporated Au, the covalence levels of the S—Fe and S—S bonds are changed, and the tonicity of Au—S bonds and antibonding of Au—Fe bonds are found to form in the pyrite, which would change the natural flotability of pyrite.The Au impurity energy levels are introduced into the energy band and result in the transformation of pyrite semiconductivity type.The calculated band-gap value suggests that the incorporated Au significantly decreases pyrite semiconductivity level, which enhances the formation and the adsorption stability of dixanthogen during pyrite flotation. The DOS results reveal that the stability and depression difficulty level of pyrites increases in the following order: Fe32S63As < Fe32S64 < Fe32S63AsAu < Fe32S64Au.

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《中南大学学报》 |2017年第10期|P.2288-2293|共6页
作者
刘丹1; 王伊杰1; 先永骏1; 文书明1;
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作者单位

[1]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization (Kunming University of Science and Technology), Kunming 650093, China;

[1]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization (Kunming University of Science and Technology), Kunming 650093, China;

[1]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization (Kunming University of Science and Technology), Kunming 650093, China;

[1]State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization (Kunming University of Science and Technology), Kunming 650093, China;

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原文格式 PDF
正文语种 CHI
中图分类矿业工程;
关键词
pyrite; gold; density functional theory; electronic structure; flotability;

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Electronic structure and flotability of gold-bearing pyrite:A density functional theory study

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